4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline

C16H16ClNOS — CID 107621394

IUPAC4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCC2CSc3ccccc32)ccc1Cl
InChIInChI=1S/C16H16ClNOS/c1-19-15-8-12(6-7-14(15)17)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3
InChIKeyVTXUVTUOFCADDO-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.65
Rot. Bonds4

About 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline

4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline (PubChem CID 107621394) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
PubChem CID107621394
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCC2CSc3ccccc32)ccc1Cl
InChIInChI=1S/C16H16ClNOS/c1-19-15-8-12(6-7-14(15)17)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3
InChIKeyVTXUVTUOFCADDO-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-fluoroaniline
CID 79221543
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methoxy-5-methylaniline
CID 79223316
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethoxyaniline
CID 79220930
5-bromo-2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79220622
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
CID 79221632
3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220792
N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
CID 68714095
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline (CID 107621394) is 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline is COc1cc(NCC2CSc3ccccc32)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline?
The InChIKey is VTXUVTUOFCADDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-19-15-8-12(6-7-14(15)17)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline?
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline has a molecular weight of 305.83 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 107621394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).